N-methyl-N-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 568236
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: c1(nc(on1)CN(C1c2c(CCC1)cccc2)C)c1sccc1
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C18H19N3OS/c1-21(15-9-4-7-13-6-2-3-8-14(13)15)12-17-19-18(20-22-17)16-10-5-11-23-16/h2-3,5-6,8,10-11,15H,4,7,9,12H2,1H3
• InChIKey: BTHGQLVYPPMODL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-methyl-N-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-methyl-N-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4441333
• LogD (pH = 7.4): 4.126816
• Log P: 4.545891
• 摩尔折射率: 103.6392 cm^3
• 极化性: 35.748955 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.42
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4